2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid

C18H16F3N5O3 — CID 118030435

IUPAC2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)cn2)cn1)C(=O)O
InChIInChI=1S/C18H16F3N5O3/c1-17(2,16(27)28)9-29-13-6-4-10(7-23-13)12-5-3-11(8-22-12)14-24-15(26-25-14)18(19,20)21/h3-8H,9H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyXXRVENMCNMWFRV-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.44
Rot. Bonds6

About 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid

2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 118030435) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
PubChem CID118030435
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)cn2)cn1)C(=O)O
InChIInChI=1S/C18H16F3N5O3/c1-17(2,16(27)28)9-29-13-6-4-10(7-23-13)12-5-3-11(8-22-12)14-24-15(26-25-14)18(19,20)21/h3-8H,9H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyXXRVENMCNMWFRV-UHFFFAOYSA-N
XLogP3.44
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid (CID 118030435) is 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)cn2)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is XXRVENMCNMWFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-17(2,16(27)28)9-29-13-6-4-10(7-23-13)12-5-3-11(8-22-12)14-24-15(26-25-14)18(19,20)21/h3-8H,9H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 407.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 118030435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).